N-[3-(2-hexylsulfanylethylsulfanyl)-3-methylbutan-2-ylidene]hydroxylamine

C13H27NOS2 — CID 3615202

IUPACN-[3-(2-hexylsulfanylethylsulfanyl)-3-methylbutan-2-ylidene]hydroxylamine
SMILESCCCCCCSCCSC(C)(C)C(C)=NO
InChIInChI=1S/C13H27NOS2/c1-5-6-7-8-9-16-10-11-17-13(3,4)12(2)14-15/h15H,5-11H2,1-4H3
InChIKeyYPQYTVUFVVDYTA-UHFFFAOYSA-N
MW277.50 g/mol
LogP4.66
Rot. Bonds10

About N-[3-(2-hexylsulfanylethylsulfanyl)-3-methylbutan-2-ylidene]hydroxylamine

N-[3-(2-hexylsulfanylethylsulfanyl)-3-methylbutan-2-ylidene]hydroxylamine (PubChem CID 3615202) has the molecular formula C13H27NOS2 and a molecular weight of 277.50 g/mol. Its IUPAC name is N-[3-(2-hexylsulfanylethylsulfanyl)-3-methylbutan-2-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[3-(2-hexylsulfanylethylsulfanyl)-3-methylbutan-2-ylidene]hydroxylamine
PubChem CID3615202
Molecular FormulaC13H27NOS2
Molecular Weight277.50 g/mol
Exact Mass277.15
IUPAC NameN-[3-(2-hexylsulfanylethylsulfanyl)-3-methylbutan-2-ylidene]hydroxylamine
SMILESCCCCCCSCCSC(C)(C)C(C)=NO
InChIInChI=1S/C13H27NOS2/c1-5-6-7-8-9-16-10-11-17-13(3,4)12(2)14-15/h15H,5-11H2,1-4H3
InChIKeyYPQYTVUFVVDYTA-UHFFFAOYSA-N
XLogP4.66
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.50
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-hexylsulfanyl-N-methoxybutan-2-imine
CID 5466314
3-[(Hexylsulfanyl)methyl]pentane-2,4-dione dioxime
CID 134158555
(NZ)-N-(1-heptylsulfanylpropan-2-ylidene)hydroxylamine
CID 135035421
4-(Hexylthio)-2-butanone O-methyloxime
CID 9571584
(NZ)-N-[3,3-dimethyl-1,1-bis(methylsulfanyl)butan-2-ylidene]hydroxylamine
CID 12621652
(NE)-N-[3,3-dimethyl-1,1-bis(methylsulfanyl)butan-2-ylidene]hydroxylamine
CID 12621653
N-(3,3-dimethyl-1-methylsulfanylpentan-2-ylidene)hydroxylamine
CID 73796206
N-[3,3-dimethyl-1,1-bis(methylsulfanyl)butan-2-ylidene]hydroxylamine
CID 85442232
N-(1-tert-butylsulfanyl-3,3-dimethylbutan-2-ylidene)hydroxylamine
CID 85805064
(NE)-N-(1-tert-butylsulfanyl-3,3-dimethylbutan-2-ylidene)hydroxylamine
CID 88779399
(NZ)-N-(2,2-dimethyl-4-methylsulfanylpentan-3-ylidene)hydroxylamine
CID 88841881
N-(2,2-dimethyl-4-methylsulfanylpentan-3-ylidene)hydroxylamine
CID 88841882

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-hexylsulfanylethylsulfanyl)-3-methylbutan-2-ylidene]hydroxylamine?
The IUPAC name of N-[3-(2-hexylsulfanylethylsulfanyl)-3-methylbutan-2-ylidene]hydroxylamine (CID 3615202) is N-[3-(2-hexylsulfanylethylsulfanyl)-3-methylbutan-2-ylidene]hydroxylamine.
What is the SMILES notation for N-[3-(2-hexylsulfanylethylsulfanyl)-3-methylbutan-2-ylidene]hydroxylamine?
The canonical SMILES for N-[3-(2-hexylsulfanylethylsulfanyl)-3-methylbutan-2-ylidene]hydroxylamine is CCCCCCSCCSC(C)(C)C(C)=NO.
What is the InChIKey of N-[3-(2-hexylsulfanylethylsulfanyl)-3-methylbutan-2-ylidene]hydroxylamine?
The InChIKey is YPQYTVUFVVDYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NOS2/c1-5-6-7-8-9-16-10-11-17-13(3,4)12(2)14-15/h15H,5-11H2,1-4H3.
What are the key properties of N-[3-(2-hexylsulfanylethylsulfanyl)-3-methylbutan-2-ylidene]hydroxylamine?
N-[3-(2-hexylsulfanylethylsulfanyl)-3-methylbutan-2-ylidene]hydroxylamine has a molecular weight of 277.50 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-hexylsulfanylethylsulfanyl)-3-methylbutan-2-ylidene]hydroxylamine is sourced from PubChem (CID 3615202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).